| SpectraBase Spectrum ID |
7T2n5E9rpwf |
| Name |
Cer 16:3;2O/30:0;(3OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide beta-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
717.663510281 u |
| Formula |
C46H87NO4 |
| InChI |
InChI=1S/C46H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(49)41-46(51)47-44(42-48)45(50)40-38-36-34-32-29-14-12-10-8-6-4-2/h8,10,29,32,38,40,43-45,48-50H,3-7,9,11-28,30-31,33-37,39,41-42H2,1-2H3,(H,47,51)/b10-8+,32-29+,40-38+ |
| InChIKey |
HEFJCWNCWPRWHO-PLUIIERDNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
